Geometry & MOs

Info

ID:	159403
PubChem CID:	57280000
Reduced:	N3O3C22H23 (1)
Stoich.:	A3B3C22D23 (1)
Weight, g/mol:	408.287574
ΔH_f, kcal/mol:	1.83
Dipole, Da:	4.99
IP(EA), eV:	-8.81(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(6R,7S)-6-acetyloxy-7-(4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate

Drug info:

PubChemData

Smile

CN1CC[C@@]2(CC3=C(CC2C1)C4=C(N3)C(=CC=C4)[N+](=O)[O-])C5=CC(=CC=C5)O

DOS

IR

Vibrations